First author: Procopio, EQ, A family of solution-processable macrocyclic and open-chain oligothiophenes with atropoisomeric scaffolds: structural and electronic features for potential energy applications,NEW JOURNAL OF CHEMISTRY, 41, 10009, (2017)

First author: Levandowski, BJ, Role of Orbital Interactions and Activation Strain (Distortion Energies) on Reactivities in the Normal and Inverse Electron-Demand Cycloadditions of Strained and Unstrained Cycloalkenes,JOURNAL OF ORGANIC CHEMISTRY, 82, 8668, (2017)

First author: Heshmat, M, Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H-2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton-Transfer Dynamics of the Boroalkoxide Intermediate,CHEMISTRY-A EUROPEAN JOURNAL, 23, 9098, (2017)

First author: Chapellet, LL, Experimental and Theoretical Study of the Complexation of Cesium and Thallium Cations by a Water-Soluble Cryptophane,CHEMISTRYSELECT, 2, 5292, (2017)

First author: Gostynski, R, Significance of the electron-density of molecular fragments on the properties of manganese(III) beta-diketonato complexes: an XPS and DFT study,RSC ADVANCES, 7, 27718, (2017)

First author: de Cozar, A, New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Microsolvation Effects and Base Selectivity in Cisplatin-DNA Interactions,CHEMPHYSCHEM, 17, 3932, (2016)

First author: Mrukiewicz, M, Strong modulation of electric permittivity at an isotropic-nematic phase transition in a liquid crystal mixture for optical devices based on the Kerr effect,JOURNAL OF MOLECULAR LIQUIDS, 223, 873, (2016)

First author: Moura, RT, On the calculation and interpretation of covalency in the intensity parameters of 4f-4f transitions in Eu3+ complexes based on the chemical bond overlap polarizability,JOURNAL OF LUMINESCENCE, 170, 420, (2016)

First author: Gowda, V, DFT calculations in the assignment of solid-state NMR and crystal structure elucidation of a lanthanum(III) complex with dithiocarbamate and phenanthroline,DALTON TRANSACTIONS, 45, 19473, (2016)

First author: Mavrandonakis, A, Ab lnitio Study of the Adsorption of Small Molecules on Metal-Organicg Frameworks with Oxo-centered Trimetallic Building Units: The Role of theg Undercoordinated Metal Ion,INORGANIC CHEMISTRY, 54, 8251, (2015)

First author: Mavroudakis, E, On the Use of Quantum Chemistry for the Determination of Propagation,g Copolymerization, and Secondary Reaction Kinetics in Free Radicalg Polymerization,POLYMERS, 7, 1789, (2015)

First author: McCready, MS, The Platinum Center is a Stronger Nucleophile than the Free Nitrogeng Donors in a Dimethylplatinum Complex with a Dipyridylpyridazine Ligand,ORGANOMETALLICS, 34, 2261, (2015)

First author: Zhekova, Hristina R., A Perspective on the Relative Merits of Time-Dependent and Time-Independent Density Functional Theory in Studies of the Electron Spectra Due to Transition Metal Complexes. An Illustration Through Applications to Copper Tetrachloride and Plastocyanin,INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 114, 1019, (2014)

First author: Passarello, Marco, Importance of C*-H Based Modes and Large Amplitude Motion Effects in Vibrational Circular Dichroism Spectra: The Case of the Chiral Adduct of Dimethyl Fumarate and Anthracene,JOURNAL OF PHYSICAL CHEMISTRY A, 118, 4339, (2014)

First author: Poltev, Valeri, The Role of Molecular Structure of Sugar-Phosphate Backbone and Nucleic Acid Bases in the Formation of Single-Stranded and Double-Stranded DNA Structures,BIOPOLYMERS, 101, 640, (2014)

First author: Warren, Mark R., Solid- State Interconversions: Unique 100% Reversible Transformations between the Ground and Metastable States in Single- Crystals of a Series of Nickel( II) Nitro Complexes,CHEMISTRY-A EUROPEAN JOURNAL, 20, 5468, (2014)

First author: Duan, Yu-Ai, Theoretical studies on the hole transport property of tetrathienoarene derivatives: The influence of the position of sulfur atom, substituent and pi-conjugated core,ORGANIC ELECTRONICS, 15, 602, (2014)

First author: Hayashi, Satoko, Relativistic effects on the Te-125 and S-33 NMR chemical shifts of various tellurium and sulfur species, together with Se-77 of selenium congeners, in the framework of a zeroth-order regular approximation: applicability to tellurium compounds,RSC ADVANCES, 4, 44795, (2014)

First author: Liu, Yan-Chun, Can a linear metal-metal bonded array of tetravanadium be stabilized between two dicyclopenta[a,e]pentalene ligands? A theoretical investigation,NEW JOURNAL OF CHEMISTRY, 38, 1092, (2014)

First author: Ganesan, Aravindhan, From building blocks of proteins to drugs: a quantum chemical study on structure-property relationships of phenylalanine, tyrosine and dopa,RSC ADVANCES, 4, 8617, (2014)

First author: Stepanovic, Stepan, Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study,INORGANIC CHEMISTRY, 52, 13415, (2013)

First author: Thirumoorthi, Ramalingam, CH-NH Tautomerism in the Products of the Reactions of the Methanide [HC(PPh2NSiMe3)(2)](-) with Pnictogen and Tellurium Iodides,ORGANOMETALLICS, 32, 5360, (2013)

First author: Parafiniuk, Monika, Origin of Binding of Ammonia-Borane to Transition-Metal-Based Catalysts: An Insight from the Charge and Energy Decomposition Method ETS-NOCV,ORGANOMETALLICS, 32, 4103, (2013)

First author: Murata, Kei, Revelation of the Photoactive Species in the Photocatalytic Dimerization of alpha-Methylstyrene by a Dinuclear Ruthenium-Palladium Complex,INORGANIC CHEMISTRY, 52, 8030, (2013)

First author: Zhang, Ji, Cyano or o-nitrophenyl? Which is the optimal electron-withdrawing group for the acrylic acid acceptor of D-pi-A sensitizers in DSSCs? A density functional evaluation,JOURNAL OF MOLECULAR MODELING, 19, 1597, (2013)

First author: Gupta, Karthick Babu Sai Sankar, Bacteriopheophytin a in the Active Branch of the Reaction Center of Rhodobacter sphaeroides Is Not Disturbed by the Protein Matrix as Shown by C-13 Photo-CIDNP MAS NMR,JOURNAL OF PHYSICAL CHEMISTRY B, 117, 3287, (2013)

First author: Ndambuki, Sylvester, An analysis of unsupported triple and quadruple metal-metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method,INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113, 753, (2013)

First author: Shi, Jianwu, Intermolecular interactions in organic semiconductors based on annelated beta-oligothiophenes and their effect on the performance of organic field-effect transistors,ORGANIC ELECTRONICS, 14, 934, (2013)

First author: Mulet-Gas, Marc, Relevance of Thermal Effects in the Formation of Endohedral Metallofullerenes: The Case of Gd3N@C-s(39663)-C-82 and Other Related Systems,INORGANIC CHEMISTRY, 52, 1954, (2013)

First author: de Silva, P, Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function,CHEMPHYSCHEM, 13, 3462, (2012)

First author: Pandey, KK, A theoretical study of the bonding and charge distribution in cationic group 8 metal borylene and alylene complexes: Consequences for complex stability and reactivity,POLYHEDRON, 43, 131, (2012)

First author: Hisaindee, S, Fluorescent Studies of Salicylaldehyde and Other Related Carbonyl Compounds for the Selective and Sensitive Detection of Zinc(II) Ions in Aqueous Solution,JOURNAL OF FLUORESCENCE, 22, 677, (2012)

First author: Smith, SJ, Spectroscopic and Catalytic Characterization of a Functional (FeFeII)-Fe-III Biomimetic for the Active Site of Uteroferrin and Protein Cleavage,INORGANIC CHEMISTRY, 51, 2065, (2012)

First author: Ramos, J, A Curtin-Hammett mechanism for the copolymerization of ethylene and methyl acrylate monomer using a PymNox nickel catalyst as revealed by DFT computational studies,JOURNAL OF MOLECULAR MODELING, 18, 515, (2012)

First author: Dau, PD, Observation and investigation of the uranyl tetrafluoride dianion (UO2F42-) and its solvation complexes with water and acetonitrile,CHEMICAL SCIENCE, 3, 1137, (2012)

First author: Pandey, KK, What is the best bonding model of the (sigma-H-BR) species bound to a transition metal? Bonding analysis in complexes [(H)(2)Cl(PMe3)2M(sigma-H-BR)] (M = Fe, Ru, Os),DALTON TRANSACTIONS, 41, 3278, (2012)

First author: Belhocine, Y., DFT and TD-DFT Study of Structure and Properties of Semiconductive Hybrid Networks Formed by Bismuth Halides and Different Polycyclic Aromatic Ligands,E-JOURNAL OF CHEMISTRY, 8, S195, (2011)

First author: El-Hamdi, Majid, An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach,JOURNAL OF ORGANIC CHEMISTRY, 76, 8913, (2011)

First author: Munoz-Castro, Alvaro, Bonding and Magnetic Response Properties of Several Toroid Structures. Insights of the Role of Ni2S2 as a Building Block from Relativistic Density Functional Theory Calculations,JOURNAL OF PHYSICAL CHEMISTRY A, 115, 10789, (2011)

First author: Malvolti, Floriane, New thiocyanato and azido adducts of the redox-active Fe(eta(5)-C5Me5)(eta(2)-dppe) center: Synthesis and study of the Fe(II) and Fe(III) complexes,INORGANICA CHIMICA ACTA, 374, 288, (2011)

First author: Zhekova, Hristina, Introduction of a New Theory for the Calculation of Magnetic Coupling Based on Spin-Flip Constricted Variational Density Functional Theory. Application to Trinuclear Copper Complexes which Model the Native Intermediate in Multicopper Oxidases,JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1858, (2011)

First author: Peric, Berislav, High-Temperature Experimental and Theoretical Study of Magnetic Interactions in Diamond and Pseudo-Diamond Frameworks Built up from Hexanuclear Tantalum Clusters,CHEMISTRY-A EUROPEAN JOURNAL, 17, 6263, (2011)

First author: Lin, Myat T., Exploring by Pulsed EPR the Electronic Structure of Ubisemiquinone Bound at the Q(H) Site of Cytochrome bo(3) from Escherichia coli with in Vivo C-13-Labeled Methyl and Methoxy Substituents,JOURNAL OF BIOLOGICAL CHEMISTRY, 286, 10105, (2011)

First author: Han, Wen-Ge, DFT Calculations for Intermediate and Active States of the Diiron Center with a Tryptophan or Tyrosine Radical in Escherichia coli Ribonucleotide Reductase,INORGANIC CHEMISTRY, 50, 2302, (2011)

First author: Cozzolino, Anthony F., Parametrization of a Force Field for Te-N Secondary Bonding Interactions and Its Application in the Design of Supramolecular Structures Based on Heterocyclic Building Blocks,CRYSTAL GROWTH & DESIGN, 11, 668, (2011)

First author: Conradie, Marrigje M., Methyl iodide oxidative addition to [Rh(acac)(CO)(PPh3)]: an experimental and theoretical study of the stereochemistry of the products and the reaction mechanism,DALTON TRANSACTIONS, 40, 8226, (2011)

First author: Stander-Grobler, Elzet, Pyridine-Derived N-Heterocyclic Carbenes: An Experimental and Theoretical Evaluation of the Bonding in and Reactivity of Selected Normal and Abnormal Complexes of Nickel(II) and Palladium(II),ORGANOMETALLICS, 29, 5821, (2010)

First author: Zhang, Fu-Qiang, On the Origin of the Inverted Stability Order of the Reverse-Keggin [(MnO4)(CH3)(12)Sb12O24](6-): A DFT Study of alpha, beta, gamma, delta, and epsilon Isomers,INORGANIC CHEMISTRY, 49, 5472, (2010)

First author: Majumdar, D., Density Functional Theory Based Studies on the Nature of Raman and Resonance Raman Scattering of Nerve Agent Bound to Gold and Oxide-Supported Gold Clusters: A Plausible Way of Detection,JOURNAL OF PHYSICAL CHEMISTRY A, 114, 4340, (2010)

First author: Gourier, Didier, EPR, ENDOR, and HYSCORE Study of the Structure and the Stability of Vanadyl-Porphyrin Complexes Encapsulated in Silica: Potential Paramagnetic Biomarkers for the Origin of Life,JOURNAL OF PHYSICAL CHEMISTRY B, 114, 3714, (2010)

First author: Zhou, Binbin, Studies on the Reactivity of [Ge-9](4-) towards [Fe(cot)(CO)(3)]: Synthesis and Characterization of [Ge8Fe(CO)(3)](3-) and of the Anionic Organometallic Species [Fe(cot)(CO)(3)](-),CHEMISTRY-A EUROPEAN JOURNAL, 16, 11145, (2010)

First author: Mitoraj, Mariusz P., On the Nature of the Agostic Bond between Metal Centers and beta-Hydrogen Atoms in Alkyl Complexes. An Analysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV),ORGANOMETALLICS, 28, 3727, (2009)

First author: Laurencin, Danielle, Experimental and Computational Study of the Framework Fluxionality of Organometallic Derivatives of Polyoxometalates: Analysis of the Effect of the Metal and of the Solvent,ORGANOMETALLICS, 28, 3140, (2009)

First author: Zhu, Hongjuan, Probing the Influence of Trans and Leaving Ligands on the Ability of Square-Planar Platinum(II) Complexes to Activate Methane. A Theoretical Study,ORGANOMETALLICS, 28, 2773, (2009)

First author: Canovese, Luciano, Substitution reactions between bis-chelate ligands in palladium(II) alkenyl complexes: an unusual way to form unstable trans-P complexes. A study on the isomerization mechanism,DALTON TRANSACTIONS, 11, 9475, (2009)

First author: Vargas, Alfredo, Influence of Guest-Host Interactions on the Structural, Energetic, and Mossbauer Spectroscopy Properties of Iron(II)tris(2,2 ‘-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded Complex,JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 97, (2009)

First author: Pal, Shrinwantu, The role of H bonding and dipole-dipole interactions on the electrical polarizations and charge mobilities in linear arrays of urea, thiourea, and their derivatives,JOURNAL OF CHEMICAL PHYSICS, 129, 8166, (2008)

First author: Petro, Benjamin J., Photoelectron spectroscopy of dithiolatodiironhexacarbonyl models for the active site of [Fe-Fe] hydrogenases: Insight into the reorganization energy of the “rotated” structure in the enzyme,JOURNAL OF MOLECULAR STRUCTURE, 890, 281, (2008)

First author: Llusar, Rosa, Trinuclear Mo3S7 Clusters Coordinated to Dithiolate or Diselenolate Ligands and Their Use in the Preparation of Magnetic Single Component Molecular Conductors,INORGANIC CHEMISTRY, 47, 9400, (2008)

First author: Fan, Jing, On the origin of circular dichroism in trigonal dihedral d(6) complexes of bidentate ligands containing only sigma-orbitals. A qualitative model based on a density functional theory study of Lambda-[Co(en)(3)](3+),CHIRALITY, 20, 938, (2008)